Molecule

ID:60033

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-10(16)6-5-9-12(18)13-8-4-2-1-3-7(8)11(17)14-9/h1-4,9H,5-6H2,(H,13,18)(H,14,17)(H,15,16)/t9-/m0/s1
InChIKey
WEPWCERKTBRRBM-VIFPVBQESA-N
Canonic Smiles
OC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
Isomeric Smiles
C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8460557
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8055155
LogD (pH = 7.4)
-2.3884208
Log P
0.8522151
Molar Refractivity
63.6213
Polarizability
23.45952
Polar Surface Area
95.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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